(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene

C27H31ClN4O2S — CID 143285641

IUPAC(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene
SMILESC/C=C/Cl.C=C(/C=C\CC)C(=O)NC(C(=O)NCCNc1nsc2ccccc12)c1ccccc1
InChIInChI=1S/C24H26N4O2S.C3H5Cl/c1-3-4-10-17(2)23(29)27-21(18-11-6-5-7-12-18)24(30)26-16-15-25-22-19-13-8-9-14-20(19)31-28-22;1-2-3-4/h4-14,21H,2-3,15-16H2,1H3,(H,25,28)(H,26,30)(H,27,29);2-3H,1H3/b10-4-;3-2+
InChIKeyATNKLUMVCKYRPK-HYGPFSIISA-N
MW511.09 g/mol
LogP5.96
Rot. Bonds10

About (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene

(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene (PubChem CID 143285641) has the molecular formula C27H31ClN4O2S and a molecular weight of 511.09 g/mol. Its IUPAC name is (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene.

Molecular Properties

Compound Name(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene
PubChem CID143285641
Molecular FormulaC27H31ClN4O2S
Molecular Weight511.09 g/mol
Exact Mass510.19
IUPAC Name(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene
SMILESC/C=C/Cl.C=C(/C=C\CC)C(=O)NC(C(=O)NCCNc1nsc2ccccc12)c1ccccc1
InChIInChI=1S/C24H26N4O2S.C3H5Cl/c1-3-4-10-17(2)23(29)27-21(18-11-6-5-7-12-18)24(30)26-16-15-25-22-19-13-8-9-14-20(19)31-28-22;1-2-3-4/h4-14,21H,2-3,15-16H2,1H3,(H,25,28)(H,26,30)(H,27,29);2-3H,1H3/b10-4-;3-2+
InChIKeyATNKLUMVCKYRPK-HYGPFSIISA-N
XLogP5.96
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene?
The IUPAC name of (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene (CID 143285641) is (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene.
What is the SMILES notation for (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene?
The canonical SMILES for (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene is C/C=C/Cl.C=C(/C=C\CC)C(=O)NC(C(=O)NCCNc1nsc2ccccc12)c1ccccc1.
What is the InChIKey of (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene?
The InChIKey is ATNKLUMVCKYRPK-HYGPFSIISA-N. The full InChI is InChI=1S/C24H26N4O2S.C3H5Cl/c1-3-4-10-17(2)23(29)27-21(18-11-6-5-7-12-18)24(30)26-16-15-25-22-19-13-8-9-14-20(19)31-28-22;1-2-3-4/h4-14,21H,2-3,15-16H2,1H3,(H,25,28)(H,26,30)(H,27,29);2-3H,1H3/b10-4-;3-2+.
What are the key properties of (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene?
(Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene has a molecular weight of 511.09 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[2-(1,2-benzothiazol-3-ylamino)ethylamino]-2-oxo-1-phenylethyl]-2-methylidenehex-3-enamide;(E)-1-chloroprop-1-ene is sourced from PubChem (CID 143285641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).